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《Journal of Southwest University(Natural Science Edition)》 2009-01
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Theoretical Study on the Adsorption of Methanol over the Pt-Ni(111)/C Surface

XU Bo-hua1,WANG Yi-wei2,LI Lai-cai21. Department of Chemistry,Yangtze Normal University,Chongqing 408003,China;2. College of Chemistry,Sichuan Normal University,Chengdu 610066,China  
The density functional theory(DFT) and self-consistent periodic calculation were used to investigate methanol adsorption on Pt-Ni (111)/C surface. The adsorption energy,equilibrium geometry and vibrational frequency of CH3OH at four sites (top,fcc,hcp and bridge) on Pt-Ni (111)/C surface were predicted and the bridge site was found to be a desirable adsorption site for methanol. Comparing the adsorption energy of CH3OH and of CO on Pt (111)/C surface and on Pt-Ni (111)/C indicated that the adsorption energy of CO was higher than that of CH3OH on Pt (111)/C surface and lower than that of CH3OH on Pt-Ni (111)/C,suggesting that a toxic effect of CO existed on Pt (111)/C surface and that the catalyst Pt-Ni (111)/C was highly resistant to CO toxication and,therefore,is a good catalyst for methanol oxidation.
【Fund】: 重庆市教委自然科学基金资助项目(KJ071303)
【CateGory Index】: O643.36
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